ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

C16H18N2O4S — CID 3236505

IUPACethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cccc(OC)c2)n(C)c1C
InChIInChI=1S/C16H18N2O4S/c1-5-22-15(20)13-10(2)18(3)16(23-13)17-14(19)11-7-6-8-12(9-11)21-4/h6-9H,5H2,1-4H3/b17-16+
InChIKeyLRGNZPRZUQBJIQ-WUKNDPDISA-N
MW334.40 g/mol
LogP2.32
Rot. Bonds4

About ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 3236505) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID3236505
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Nameethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cccc(OC)c2)n(C)c1C
InChIInChI=1S/C16H18N2O4S/c1-5-22-15(20)13-10(2)18(3)16(23-13)17-14(19)11-7-6-8-12(9-11)21-4/h6-9H,5H2,1-4H3/b17-16+
InChIKeyLRGNZPRZUQBJIQ-WUKNDPDISA-N
XLogP2.32
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 3236505) is ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2cccc(OC)c2)n(C)c1C.
What is the InChIKey of ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is LRGNZPRZUQBJIQ-WUKNDPDISA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-5-22-15(20)13-10(2)18(3)16(23-13)17-14(19)11-7-6-8-12(9-11)21-4/h6-9H,5H2,1-4H3/b17-16+.
What are the key properties of ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxybenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3236505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).